REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGESY WRSRMIDAVT SDEDKVAPVY KLEEICDLLR SSHVSIVKEF DATA SEQUENCE SEFILKRLDN KSPIVKQKAL RLIKYAVGKS GSEFRREMQR NSVAVRNLFH DATA SEQUENCE YKGHPDPLKG DALNKAVRET AHETISAIFS EENGSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 2 S N 0.353 116.043 115.700 -0.017 0.000 2.341 2 S HA 0.023 4.489 4.470 -0.007 0.000 0.204 2 S C 0.452 175.046 174.600 -0.009 0.000 1.038 2 S CA 0.162 58.355 58.200 -0.011 0.000 1.013 2 S CB 0.214 63.407 63.200 -0.011 0.000 0.994 2 S HN 0.064 8.361 8.310 -0.022 0.000 0.430 3 S N 1.861 117.554 115.700 -0.012 0.000 2.573 3 S HA -0.164 4.306 4.470 -0.000 0.000 0.277 3 S C -0.780 173.810 174.600 -0.017 0.000 1.346 3 S CA 0.239 58.434 58.200 -0.010 0.000 1.034 3 S CB 0.965 64.158 63.200 -0.011 0.000 0.879 3 S HN -0.340 7.961 8.310 -0.016 0.000 0.528 4 G N 0.060 108.860 108.800 -0.001 0.000 3.000 4 G HA2 0.216 4.162 3.960 -0.023 0.000 0.170 4 G HA3 0.216 4.183 3.960 0.012 0.000 0.170 4 G C -0.237 174.692 174.900 0.049 0.000 1.160 4 G CA 0.027 45.130 45.100 0.005 0.000 0.945 4 G HN -0.586 7.711 8.290 0.013 0.000 0.593 5 S N 1.226 116.967 115.700 0.068 0.000 2.374 5 S HA -0.269 4.280 4.470 0.131 0.000 0.227 5 S C 0.338 174.977 174.600 0.066 0.000 1.037 5 S CA 1.854 60.105 58.200 0.086 0.000 1.024 5 S CB 0.005 63.242 63.200 0.062 0.000 0.861 5 S HN 0.108 8.449 8.310 0.051 0.000 0.456 6 S N 1.707 117.435 115.700 0.046 0.000 2.973 6 S HA -0.185 4.307 4.470 0.038 0.000 0.357 6 S C 0.038 174.663 174.600 0.042 0.000 1.159 6 S CA 1.634 59.857 58.200 0.038 0.000 1.423 6 S CB -1.037 62.178 63.200 0.026 0.000 1.115 6 S HN -0.140 8.195 8.310 0.039 -0.002 0.563 7 G N 2.113 110.943 108.800 0.050 0.000 4.731 7 G HA2 -0.035 3.952 3.960 0.046 0.000 0.219 7 G HA3 -0.035 3.965 3.960 0.067 0.000 0.219 7 G C -1.843 173.092 174.900 0.059 0.000 0.668 7 G CA 0.266 45.399 45.100 0.055 0.000 0.964 7 G HN -0.137 8.183 8.290 0.051 0.000 0.679 8 E N 0.005 120.240 120.200 0.058 0.000 2.392 8 E HA 0.461 5.021 4.350 0.059 -0.175 0.259 8 E C -0.709 175.937 176.600 0.078 0.000 1.108 8 E CA -0.697 55.742 56.400 0.066 0.000 0.916 8 E CB 0.927 30.670 29.700 0.072 0.000 0.989 8 E HN -0.113 8.280 8.360 0.054 0.000 0.432 9 S N -0.032 115.725 115.700 0.095 0.000 2.541 9 S HA 0.121 4.677 4.470 0.143 0.000 0.271 9 S C -1.622 173.081 174.600 0.171 0.000 1.133 9 S CA -0.527 57.752 58.200 0.131 0.000 0.876 9 S CB 1.622 64.888 63.200 0.110 0.000 1.105 9 S HN -0.108 8.461 8.310 0.096 -0.202 0.470 10 Y N 3.047 123.385 120.300 0.064 0.000 2.420 10 Y HA 0.006 4.539 4.550 -0.029 0.000 0.292 10 Y C 0.754 176.617 175.900 -0.061 0.000 1.119 10 Y CA 1.739 59.834 58.100 -0.008 0.000 1.229 10 Y CB 0.570 39.024 38.460 -0.010 0.000 1.026 10 Y HN 0.402 8.877 8.280 0.324 0.000 0.554 11 W N 0.682 121.956 121.300 -0.042 0.000 2.425 11 W HA -0.214 4.388 4.660 -0.097 0.000 0.277 11 W C 1.005 177.377 176.519 -0.246 0.000 1.231 11 W CA 2.937 60.218 57.345 -0.108 0.000 1.248 11 W CB -0.158 29.300 29.460 -0.002 0.000 1.117 11 W HN -0.116 8.301 8.180 0.395 0.000 0.568 12 R N -3.341 117.126 120.500 -0.054 0.000 2.120 12 R HA -0.399 3.927 4.340 -0.024 0.000 0.234 12 R C 2.192 178.277 176.300 -0.358 0.000 1.123 12 R CA 3.017 58.953 56.100 -0.274 0.000 0.975 12 R CB -0.749 29.081 30.300 -0.782 0.000 0.866 12 R HN -0.056 8.185 8.270 -0.010 0.024 0.446 13 S N -1.930 113.289 115.700 -0.801 0.000 2.382 13 S HA -0.291 3.458 4.470 -1.201 0.000 0.228 13 S C 1.499 175.697 174.600 -0.671 0.000 1.027 13 S CA 3.453 60.911 58.200 -1.235 0.000 0.991 13 S CB -0.244 61.799 63.200 -1.928 0.000 0.823 13 S HN -0.461 7.336 8.310 -0.831 0.015 0.469 14 R N -1.142 118.932 120.500 -0.710 0.000 2.159 14 R HA -0.248 3.758 4.340 -0.557 0.000 0.237 14 R C 2.093 178.139 176.300 -0.423 0.000 1.131 14 R CA 2.036 57.738 56.100 -0.662 0.000 0.982 14 R CB -1.036 28.599 30.300 -1.107 0.000 0.868 14 R HN -0.557 7.123 8.270 -0.835 0.089 0.453 15 M N -1.590 117.871 119.600 -0.232 0.000 2.156 15 M HA -0.260 4.200 4.480 -0.033 0.000 0.264 15 M C 1.574 177.885 176.300 0.017 0.000 1.067 15 M CA 3.683 58.982 55.300 -0.001 0.000 1.131 15 M CB -0.390 32.355 32.600 0.241 0.000 1.368 15 M HN -0.735 7.287 8.290 -0.219 0.137 0.416 16 I N -0.600 120.002 120.570 0.054 0.000 2.179 16 I HA -0.444 3.771 4.170 0.075 0.000 0.242 16 I C 2.685 178.786 176.117 -0.027 0.000 1.088 16 I CA 1.741 63.078 61.300 0.061 0.000 1.357 16 I CB -1.801 36.296 38.000 0.162 0.000 1.051 16 I HN -0.682 7.569 8.210 0.069 0.000 0.409 17 D N 1.001 121.337 120.400 -0.107 0.000 2.123 17 D HA -0.290 4.297 4.640 -0.089 0.000 0.196 17 D C 2.734 178.976 176.300 -0.096 0.000 0.992 17 D CA 4.095 58.022 54.000 -0.121 0.000 0.833 17 D CB 0.025 40.710 40.800 -0.190 0.000 0.954 17 D HN -0.100 8.169 8.370 -0.169 0.000 0.455 18 A N -1.524 121.232 122.820 -0.106 0.000 1.948 18 A HA -0.202 4.069 4.320 -0.082 0.000 0.220 18 A C 1.352 178.898 177.584 -0.062 0.000 1.177 18 A CA 2.970 54.959 52.037 -0.081 0.000 0.636 18 A CB -0.158 18.799 19.000 -0.072 0.000 0.815 18 A HN -0.101 7.966 8.150 -0.138 0.000 0.449 19 V N -9.648 110.235 119.914 -0.052 0.000 3.542 19 V HA 0.187 4.268 4.120 -0.065 0.000 0.296 19 V C -0.100 175.973 176.094 -0.035 0.000 1.364 19 V CA 0.260 62.531 62.300 -0.050 0.000 1.118 19 V CB -0.009 31.788 31.823 -0.044 0.000 0.972 19 V HN -0.777 7.275 8.190 -0.044 0.112 0.430 20 T N -4.741 109.793 114.554 -0.033 0.000 3.170 20 T HA 0.043 4.381 4.350 -0.021 0.000 0.288 20 T C 0.024 174.706 174.700 -0.030 0.000 0.992 20 T CA -0.755 61.330 62.100 -0.025 0.000 0.909 20 T CB 0.808 69.668 68.868 -0.014 0.000 1.133 20 T HN -0.347 7.682 8.240 -0.042 0.186 0.530 21 S N 2.375 118.054 115.700 -0.035 0.000 2.584 21 S HA -0.150 4.298 4.470 -0.037 0.000 0.270 21 S C -0.767 173.819 174.600 -0.022 0.000 1.346 21 S CA 0.223 58.403 58.200 -0.033 0.000 1.018 21 S CB 0.833 64.010 63.200 -0.037 0.000 0.899 21 S HN -0.729 7.557 8.310 -0.040 0.000 0.542 22 D N 2.863 123.252 120.400 -0.018 0.000 2.713 22 D HA 0.062 4.697 4.640 -0.008 0.000 0.229 22 D C -1.470 174.827 176.300 -0.004 0.000 1.136 22 D CA -0.504 53.490 54.000 -0.009 0.000 1.010 22 D CB -1.868 38.928 40.800 -0.007 0.000 1.084 22 D HN 0.312 8.669 8.370 -0.021 0.000 0.495 23 E N 0.677 120.875 120.200 -0.004 0.000 2.408 23 E HA 0.146 4.498 4.350 0.003 0.000 0.275 23 E C -0.506 176.095 176.600 0.001 0.000 0.935 23 E CA -1.231 55.169 56.400 -0.000 0.000 0.775 23 E CB 4.009 33.707 29.700 -0.003 0.000 1.277 23 E HN -0.610 7.707 8.360 -0.007 0.039 0.455 24 D N -0.442 119.961 120.400 0.005 0.000 2.384 24 D HA -0.280 4.365 4.640 0.009 0.000 0.222 24 D C -0.471 175.830 176.300 0.001 0.000 0.976 24 D CA 1.335 55.338 54.000 0.006 0.000 0.915 24 D CB 0.256 41.061 40.800 0.009 0.000 0.896 24 D HN 0.186 8.560 8.370 0.007 0.000 0.523 25 K N -2.077 118.322 120.400 -0.002 0.000 2.095 25 K HA 0.174 4.491 4.320 -0.005 0.000 0.252 25 K C -1.503 175.089 176.600 -0.013 0.000 0.977 25 K CA -0.806 55.477 56.287 -0.006 0.000 0.900 25 K CB 1.145 33.643 32.500 -0.004 0.000 1.060 25 K HN -0.638 7.515 8.250 -0.002 0.095 0.449 26 V N -3.227 116.676 119.914 -0.019 0.000 2.850 26 V HA 0.288 4.391 4.120 -0.029 0.000 0.315 26 V C -0.147 175.920 176.094 -0.044 0.000 1.064 26 V CA -2.509 59.773 62.300 -0.030 0.000 0.979 26 V CB 1.822 33.627 31.823 -0.030 0.000 1.039 26 V HN -0.008 8.173 8.190 -0.016 0.000 0.452 27 A N 2.879 125.662 122.820 -0.062 0.000 2.351 27 A HA 0.214 4.475 4.320 -0.098 0.000 0.257 27 A C -1.363 176.147 177.584 -0.122 0.000 1.087 27 A CA -1.551 50.425 52.037 -0.100 0.000 0.798 27 A CB -1.182 17.751 19.000 -0.112 0.000 1.033 27 A HN 0.031 8.147 8.150 -0.056 0.000 0.488 28 P HA 0.099 4.471 4.420 -0.079 0.000 0.274 28 P C 0.023 177.195 177.300 -0.213 0.000 1.246 28 P CA -0.910 62.091 63.100 -0.165 0.000 0.795 28 P CB 0.692 32.298 31.700 -0.158 0.000 1.006 29 V N 0.391 120.239 119.914 -0.110 0.000 2.407 29 V HA -0.385 3.649 4.120 -0.143 0.000 0.248 29 V C 1.331 177.425 176.094 -0.000 0.000 1.055 29 V CA 3.012 65.255 62.300 -0.095 0.000 1.049 29 V CB -0.745 31.005 31.823 -0.122 0.000 0.662 29 V HN 0.248 8.405 8.190 -0.054 0.000 0.455 30 Y N -4.577 115.748 120.300 0.042 0.000 2.333 30 Y HA -0.338 4.264 4.550 0.087 0.000 0.290 30 Y C 1.067 177.008 175.900 0.069 0.000 1.144 30 Y CA 1.636 59.774 58.100 0.063 0.000 1.228 30 Y CB -1.408 37.078 38.460 0.042 0.000 0.985 30 Y HN -0.118 8.260 8.280 0.164 0.000 0.542 31 K N -1.439 118.611 120.400 -0.583 0.000 2.217 31 K HA -0.217 4.024 4.320 -0.132 0.000 0.202 31 K C 1.549 178.100 176.600 -0.082 0.000 1.051 31 K CA 1.954 58.054 56.287 -0.310 0.000 0.952 31 K CB -0.063 32.195 32.500 -0.403 0.000 0.736 31 K HN -0.733 6.950 8.250 -0.910 0.021 0.453 32 L N -2.041 119.163 121.223 -0.031 0.000 2.027 32 L HA -0.304 4.048 4.340 0.021 0.000 0.206 32 L C 2.051 178.966 176.870 0.076 0.000 1.074 32 L CA 2.762 57.643 54.840 0.069 0.000 0.745 32 L CB -0.201 41.976 42.059 0.197 0.000 0.898 32 L HN -0.262 7.792 8.230 -0.066 0.137 0.433 33 E N -1.812 118.483 120.200 0.157 0.000 2.268 33 E HA -0.341 3.913 4.350 -0.160 0.000 0.195 33 E C 1.909 178.491 176.600 -0.029 0.000 0.995 33 E CA 2.176 58.593 56.400 0.028 0.000 0.836 33 E CB -1.027 28.749 29.700 0.127 0.000 0.763 33 E HN -0.091 8.409 8.360 0.234 0.000 0.491 34 E N 0.526 120.746 120.200 0.034 0.000 2.118 34 E HA -0.303 4.075 4.350 0.046 0.000 0.195 34 E C 2.199 178.793 176.600 -0.010 0.000 0.992 34 E CA 2.908 59.336 56.400 0.045 0.000 0.804 34 E CB -0.317 29.450 29.700 0.113 0.000 0.741 34 E HN -0.670 7.698 8.360 0.069 0.034 0.458 35 I N -0.913 119.608 120.570 -0.082 0.000 2.202 35 I HA -0.372 3.695 4.170 -0.171 0.000 0.242 35 I C 1.657 177.503 176.117 -0.452 0.000 1.091 35 I CA 3.364 64.503 61.300 -0.268 0.000 1.368 35 I CB -0.122 37.703 38.000 -0.291 0.000 1.058 35 I HN -0.533 7.533 8.210 -0.058 0.109 0.410 36 C N -1.136 117.929 119.300 -0.392 0.000 2.422 36 C HA -0.515 3.601 4.460 -0.573 0.000 0.279 36 C C 1.590 176.406 174.990 -0.291 0.000 1.305 36 C CA 4.801 63.559 59.018 -0.432 0.000 1.757 36 C CB -0.860 26.608 27.740 -0.454 0.000 1.962 36 C HN -0.659 7.318 8.230 -0.305 0.070 0.499 37 D N 0.900 121.191 120.400 -0.182 0.000 2.097 37 D HA -0.214 4.368 4.640 -0.097 0.000 0.197 37 D C 2.434 178.696 176.300 -0.063 0.000 0.984 37 D CA 3.463 57.406 54.000 -0.095 0.000 0.826 37 D CB 0.171 40.950 40.800 -0.035 0.000 0.973 37 D HN -0.129 8.028 8.370 -0.164 0.114 0.460 38 L N -0.656 120.545 121.223 -0.037 0.000 2.012 38 L HA -0.427 3.967 4.340 0.091 0.000 0.210 38 L C 2.560 179.452 176.870 0.037 0.000 1.073 38 L CA 3.167 58.052 54.840 0.075 0.000 0.748 38 L CB -0.065 42.176 42.059 0.304 0.000 0.891 38 L HN -0.229 7.969 8.230 -0.052 0.000 0.431 39 L N -4.844 116.296 121.223 -0.139 0.000 2.191 39 L HA -0.318 4.034 4.340 0.020 0.000 0.212 39 L C 2.412 179.245 176.870 -0.062 0.000 1.103 39 L CA 2.468 57.230 54.840 -0.130 0.000 0.769 39 L CB -0.396 41.431 42.059 -0.387 0.000 0.908 39 L HN -0.387 7.651 8.230 -0.319 0.000 0.438 40 R N -2.705 117.746 120.500 -0.081 0.000 2.073 40 R HA -0.212 4.111 4.340 -0.028 0.000 0.229 40 R C 1.177 177.478 176.300 0.002 0.000 1.120 40 R CA 2.341 58.418 56.100 -0.039 0.000 0.967 40 R CB 0.394 30.659 30.300 -0.058 0.000 0.862 40 R HN -0.755 7.421 8.270 -0.120 0.022 0.436 41 S N -2.598 113.109 115.700 0.011 0.000 2.555 41 S HA -0.051 4.433 4.470 0.023 0.000 0.230 41 S C -0.221 174.417 174.600 0.062 0.000 0.978 41 S CA 1.921 60.140 58.200 0.032 0.000 0.934 41 S CB 0.254 63.473 63.200 0.032 0.000 0.766 41 S HN -0.300 7.931 8.310 -0.004 0.077 0.533 42 S N -1.492 114.260 115.700 0.087 0.000 2.600 42 S HA 0.214 4.760 4.470 0.126 0.000 0.300 42 S C -1.772 172.926 174.600 0.164 0.000 1.087 42 S CA -0.901 57.378 58.200 0.133 0.000 0.965 42 S CB 2.276 65.583 63.200 0.177 0.000 1.089 42 S HN -0.774 7.390 8.310 0.070 0.188 0.496 43 H N 2.133 121.236 119.070 0.056 0.000 2.534 43 H HA 0.099 4.677 4.556 0.036 0.000 0.364 43 H C 1.391 176.752 175.328 0.055 0.000 1.328 43 H CA -0.406 55.668 56.048 0.045 0.000 1.415 43 H CB 1.528 31.310 29.762 0.034 0.000 1.573 43 H HN 0.103 8.535 8.280 0.254 0.000 0.601 44 V N 1.148 120.721 119.914 -0.568 0.000 2.332 44 V HA -0.267 3.753 4.120 -0.166 0.000 0.248 44 V C 1.044 177.006 176.094 -0.221 0.000 1.055 44 V CA 3.335 65.411 62.300 -0.373 0.000 1.038 44 V CB -0.203 31.358 31.823 -0.437 0.000 0.651 44 V HN 0.463 7.832 8.190 -1.367 0.000 0.450 45 S N -1.682 113.882 115.700 -0.226 0.000 2.493 45 S HA -0.205 4.230 4.470 -0.058 0.000 0.243 45 S C 1.913 176.518 174.600 0.008 0.000 0.991 45 S CA 2.948 61.122 58.200 -0.043 0.000 0.957 45 S CB -0.229 63.008 63.200 0.063 0.000 0.756 45 S HN -0.355 7.672 8.310 -0.471 0.000 0.521 46 I N -0.312 120.285 120.570 0.045 0.000 3.172 46 I HA -0.021 4.180 4.170 0.053 0.000 0.278 46 I C 1.121 177.346 176.117 0.180 0.000 1.174 46 I CA -0.313 61.049 61.300 0.103 0.000 1.445 46 I CB -0.389 37.710 38.000 0.166 0.000 1.175 46 I HN -0.335 7.698 8.210 0.029 0.194 0.447 47 V N 2.744 122.747 119.914 0.148 0.000 2.287 47 V HA -0.615 3.667 4.120 0.271 0.000 0.248 47 V C 2.106 178.267 176.094 0.111 0.000 1.053 47 V CA 5.451 67.858 62.300 0.178 0.000 1.027 47 V CB -0.698 31.193 31.823 0.114 0.000 0.646 47 V HN -0.284 7.868 8.190 0.079 0.086 0.447 48 K N -1.226 119.178 120.400 0.006 0.000 2.015 48 K HA -0.460 3.822 4.320 -0.064 0.000 0.216 48 K C 1.910 178.423 176.600 -0.145 0.000 1.052 48 K CA 4.011 60.261 56.287 -0.062 0.000 0.937 48 K CB -0.504 31.955 32.500 -0.069 0.000 0.719 48 K HN -0.037 8.209 8.250 -0.006 0.000 0.446 49 E N -1.095 118.994 120.200 -0.185 0.000 2.033 49 E HA -0.349 3.714 4.350 -0.478 0.000 0.199 49 E C 2.337 178.382 176.600 -0.925 0.000 1.011 49 E CA 3.191 59.314 56.400 -0.461 0.000 0.815 49 E CB -0.181 29.373 29.700 -0.242 0.000 0.755 49 E HN -0.529 7.775 8.360 -0.094 0.000 0.451 50 F N -1.626 118.040 119.950 -0.472 0.000 2.095 50 F HA -0.337 4.104 4.527 -0.143 0.000 0.298 50 F C 2.259 177.948 175.800 -0.185 0.000 1.104 50 F CA 3.598 61.450 58.000 -0.245 0.000 1.232 50 F CB -0.060 38.941 39.000 0.002 0.000 0.987 50 F HN -0.095 8.221 8.300 0.026 0.000 0.475 51 S N -0.769 115.007 115.700 0.125 0.000 2.353 51 S HA -0.458 4.195 4.470 0.304 0.000 0.222 51 S C 2.100 176.695 174.600 -0.008 0.000 1.035 51 S CA 4.465 62.737 58.200 0.120 0.000 1.025 51 S CB -0.454 62.752 63.200 0.010 0.000 0.902 51 S HN 0.290 8.676 8.310 0.127 0.000 0.440 52 E N 1.423 121.532 120.200 -0.151 0.000 2.070 52 E HA -0.424 3.892 4.350 -0.058 0.000 0.197 52 E C 2.203 178.804 176.600 0.001 0.000 1.004 52 E CA 3.459 59.781 56.400 -0.129 0.000 0.805 52 E CB -0.261 29.322 29.700 -0.196 0.000 0.744 52 E HN -0.635 7.597 8.360 -0.212 0.000 0.451 53 F N -3.832 116.161 119.950 0.071 0.000 2.202 53 F HA -0.201 4.330 4.527 0.007 0.000 0.301 53 F C 2.249 178.083 175.800 0.058 0.000 1.082 53 F CA 2.405 60.433 58.000 0.046 0.000 1.313 53 F CB -1.215 37.815 39.000 0.050 0.000 1.024 53 F HN -0.663 7.164 8.300 -0.682 0.064 0.495 54 I N -1.715 119.008 120.570 0.255 0.000 2.277 54 I HA -0.412 3.857 4.170 0.165 0.000 0.243 54 I C 2.303 178.483 176.117 0.105 0.000 1.094 54 I CA 3.597 65.002 61.300 0.175 0.000 1.393 54 I CB -0.011 38.109 38.000 0.200 0.000 1.078 54 I HN -0.602 7.604 8.210 0.225 0.139 0.417 55 L N -0.256 121.012 121.223 0.075 0.000 2.044 55 L HA -0.359 3.994 4.340 0.022 0.000 0.205 55 L C 2.098 178.986 176.870 0.030 0.000 1.075 55 L CA 3.293 58.151 54.840 0.029 0.000 0.747 55 L CB -0.409 41.647 42.059 -0.005 0.000 0.903 55 L HN 0.326 8.529 8.230 0.078 0.074 0.435 56 K N -2.405 118.024 120.400 0.049 0.000 2.442 56 K HA -0.200 4.319 4.320 0.025 -0.184 0.198 56 K C 1.740 178.361 176.600 0.035 0.000 1.044 56 K CA 1.565 57.879 56.287 0.045 0.000 0.948 56 K CB -0.928 31.618 32.500 0.076 0.000 0.762 56 K HN 0.241 8.423 8.250 0.064 0.106 0.472 57 R N -0.941 119.582 120.500 0.039 0.000 2.115 57 R HA -0.142 4.203 4.340 0.009 0.000 0.226 57 R C 2.295 178.587 176.300 -0.013 0.000 1.100 57 R CA 1.922 58.032 56.100 0.016 0.000 0.980 57 R CB -0.192 30.127 30.300 0.031 0.000 0.875 57 R HN -0.726 7.376 8.270 0.056 0.202 0.445 58 L N -2.343 118.871 121.223 -0.014 0.000 2.217 58 L HA -0.185 4.115 4.340 -0.067 0.000 0.211 58 L C 0.697 177.533 176.870 -0.057 0.000 1.107 58 L CA 1.955 56.769 54.840 -0.043 0.000 0.783 58 L CB -1.126 40.917 42.059 -0.028 0.000 0.919 58 L HN 0.159 8.277 8.230 0.003 0.113 0.442 59 D N -4.224 116.158 120.400 -0.030 0.000 2.349 59 D HA -0.092 4.529 4.640 -0.031 0.000 0.224 59 D C -0.605 175.680 176.300 -0.026 0.000 1.029 59 D CA 1.105 55.090 54.000 -0.025 0.000 0.879 59 D CB 0.225 41.022 40.800 -0.006 0.000 0.906 59 D HN -0.676 7.562 8.370 -0.014 0.123 0.528 60 N N -0.733 117.946 118.700 -0.035 0.000 2.509 60 N HA 0.053 4.784 4.740 -0.015 0.000 0.287 60 N C -0.504 174.978 175.510 -0.046 0.000 1.121 60 N CA 0.041 53.074 53.050 -0.029 0.000 0.977 60 N CB 1.892 40.365 38.487 -0.024 0.000 1.167 60 N HN -0.775 7.379 8.380 -0.043 0.201 0.476 61 K N 2.450 122.837 120.400 -0.023 0.000 2.265 61 K HA 0.121 4.423 4.320 -0.030 0.000 0.242 61 K C -1.265 175.334 176.600 -0.002 0.000 1.137 61 K CA 0.197 56.477 56.287 -0.011 0.000 1.082 61 K CB -1.770 30.741 32.500 0.017 0.000 1.731 61 K HN 0.357 8.601 8.250 -0.010 0.000 0.392 62 S N 1.047 116.729 115.700 -0.030 0.000 2.552 62 S HA 0.314 4.808 4.470 0.040 0.000 0.272 62 S C -1.712 172.862 174.600 -0.043 0.000 1.150 62 S CA -3.198 55.000 58.200 -0.003 0.000 0.849 62 S CB 1.316 64.515 63.200 -0.001 0.000 1.113 62 S HN -0.534 7.686 8.310 -0.081 0.042 0.458 63 P HA -0.005 4.406 4.420 -0.015 0.000 0.215 63 P C 0.793 178.091 177.300 -0.003 0.000 1.157 63 P CA 1.870 65.003 63.100 0.056 0.000 0.863 63 P CB 0.782 32.587 31.700 0.175 0.000 0.787 64 I N -2.019 118.556 120.570 0.008 0.000 2.113 64 I HA -0.423 3.752 4.170 0.009 0.000 0.238 64 I C 1.904 178.012 176.117 -0.016 0.000 1.070 64 I CA 4.284 65.585 61.300 0.002 0.000 1.332 64 I CB -0.291 37.712 38.000 0.005 0.000 1.044 64 I HN -0.702 7.522 8.210 0.023 0.000 0.402 65 V N -0.439 119.461 119.914 -0.023 0.000 2.370 65 V HA -0.433 3.847 4.120 -0.022 -0.172 0.252 65 V C 1.903 177.977 176.094 -0.035 0.000 1.068 65 V CA 3.925 66.208 62.300 -0.028 0.000 1.061 65 V CB -0.464 31.341 31.823 -0.030 0.000 0.656 65 V HN -0.688 7.490 8.190 -0.019 0.000 0.455 66 K N -1.656 118.708 120.400 -0.060 0.000 2.005 66 K HA -0.269 4.017 4.320 -0.056 0.000 0.206 66 K C 2.189 178.767 176.600 -0.036 0.000 1.044 66 K CA 3.702 59.945 56.287 -0.072 0.000 0.942 66 K CB -0.296 32.109 32.500 -0.158 0.000 0.727 66 K HN -0.878 7.200 8.250 -0.070 0.130 0.439 67 Q N -0.512 119.272 119.800 -0.026 0.000 2.152 67 Q HA -0.381 3.960 4.340 0.002 0.000 0.206 67 Q C 2.024 178.022 176.000 -0.002 0.000 0.985 67 Q CA 3.073 58.873 55.803 -0.004 0.000 0.863 67 Q CB -0.210 28.532 28.738 0.006 0.000 0.904 67 Q HN -0.444 7.806 8.270 -0.034 0.000 0.422 68 K N -2.186 118.209 120.400 -0.007 0.000 2.032 68 K HA -0.317 3.997 4.320 -0.010 0.000 0.209 68 K C 2.096 178.700 176.600 0.006 0.000 1.048 68 K CA 3.054 59.337 56.287 -0.007 0.000 0.927 68 K CB -0.485 32.007 32.500 -0.013 0.000 0.712 68 K HN 0.243 8.481 8.250 -0.011 0.005 0.441 69 A N -0.268 122.558 122.820 0.011 0.000 1.940 69 A HA -0.197 4.147 4.320 0.039 0.000 0.219 69 A C 2.039 179.647 177.584 0.040 0.000 1.176 69 A CA 2.863 54.918 52.037 0.030 0.000 0.631 69 A CB -0.965 18.052 19.000 0.029 0.000 0.814 69 A HN -0.578 7.573 8.150 0.002 0.000 0.446 70 L N -5.291 115.950 121.223 0.030 0.000 2.465 70 L HA -0.228 4.143 4.340 0.052 0.000 0.224 70 L C 2.001 178.893 176.870 0.038 0.000 1.145 70 L CA 1.770 56.633 54.840 0.039 0.000 0.834 70 L CB -0.897 41.181 42.059 0.032 0.000 0.944 70 L HN -0.207 7.946 8.230 0.016 0.087 0.451 71 R N -1.409 119.106 120.500 0.026 0.000 2.112 71 R HA -0.193 4.156 4.340 0.016 0.000 0.216 71 R C 2.311 178.644 176.300 0.054 0.000 1.080 71 R CA 2.923 59.033 56.100 0.018 0.000 0.996 71 R CB 0.083 30.374 30.300 -0.015 0.000 0.902 71 R HN -0.616 7.494 8.270 0.020 0.173 0.449 72 L N 1.120 122.381 121.223 0.063 0.000 1.994 72 L HA -0.290 4.134 4.340 0.139 0.000 0.208 72 L C 1.259 178.203 176.870 0.124 0.000 1.071 72 L CA 2.680 57.579 54.840 0.097 0.000 0.745 72 L CB -0.143 41.950 42.059 0.057 0.000 0.892 72 L HN -0.292 7.890 8.230 0.042 0.074 0.431 73 I N -2.309 118.331 120.570 0.117 0.000 2.058 73 I HA -0.652 3.643 4.170 0.209 0.000 0.235 73 I C 1.468 177.687 176.117 0.169 0.000 1.053 73 I CA 5.146 66.541 61.300 0.159 0.000 1.313 73 I CB -0.434 37.640 38.000 0.123 0.000 1.039 73 I HN 0.556 8.714 8.210 0.094 0.109 0.396 74 K N -1.382 119.098 120.400 0.134 0.000 2.077 74 K HA -0.452 3.933 4.320 0.107 0.000 0.213 74 K C 1.986 178.685 176.600 0.165 0.000 1.051 74 K CA 3.094 59.457 56.287 0.127 0.000 0.929 74 K CB -1.110 31.452 32.500 0.103 0.000 0.715 74 K HN 0.021 8.337 8.250 0.111 0.000 0.451 75 Y N 0.993 121.303 120.300 0.018 0.000 2.128 75 Y HA -0.388 4.161 4.550 -0.001 0.000 0.284 75 Y C 1.772 177.658 175.900 -0.024 0.000 1.154 75 Y CA 2.054 60.150 58.100 -0.007 0.000 1.149 75 Y CB -0.359 38.088 38.460 -0.022 0.000 0.976 75 Y HN -0.756 7.674 8.280 0.258 0.005 0.505 76 A N -2.089 120.656 122.820 -0.126 0.000 1.968 76 A HA -0.209 3.816 4.320 -0.493 0.000 0.217 76 A C 1.441 178.975 177.584 -0.084 0.000 1.169 76 A CA 2.331 54.181 52.037 -0.313 0.000 0.638 76 A CB -0.016 18.690 19.000 -0.490 0.000 0.812 76 A HN -0.380 7.786 8.150 0.026 0.000 0.446 77 V N -1.446 118.591 119.914 0.205 0.000 2.332 77 V HA -0.396 4.036 4.120 0.521 0.000 0.248 77 V C 1.639 177.794 176.094 0.102 0.000 1.055 77 V CA 4.338 66.800 62.300 0.270 0.000 1.038 77 V CB -0.043 31.863 31.823 0.137 0.000 0.651 77 V HN 0.324 8.452 8.190 0.201 0.182 0.450 78 G N -4.779 104.047 108.800 0.043 0.000 3.327 78 G HA2 -0.053 3.920 3.960 0.022 0.000 0.240 78 G HA3 -0.053 3.926 3.960 0.032 0.000 0.240 78 G C -0.873 174.005 174.900 -0.037 0.000 1.222 78 G CA 0.358 45.468 45.100 0.016 0.000 0.871 78 G HN -0.446 7.869 8.290 0.051 0.005 0.525 79 K N -1.153 119.196 120.400 -0.086 0.000 2.826 79 K HA 0.175 4.435 4.320 -0.100 0.000 0.195 79 K C 0.995 177.519 176.600 -0.127 0.000 1.516 79 K CA 0.374 56.576 56.287 -0.142 0.000 1.213 79 K CB 1.467 33.797 32.500 -0.283 0.000 1.762 79 K HN -0.284 7.762 8.250 -0.060 0.168 0.583 80 S N 0.232 115.841 115.700 -0.151 0.000 2.404 80 S HA -0.223 4.121 4.470 -0.210 0.000 0.216 80 S C 0.146 174.721 174.600 -0.042 0.000 1.039 80 S CA 3.112 61.215 58.200 -0.163 0.000 1.062 80 S CB 0.656 63.657 63.200 -0.331 0.000 1.046 80 S HN -0.015 8.191 8.310 -0.174 0.000 0.415 81 G N -4.561 104.265 108.800 0.044 0.000 2.322 81 G HA2 0.008 3.977 3.960 0.016 0.000 0.295 81 G HA3 0.008 3.986 3.960 0.031 0.000 0.295 81 G C -1.146 173.786 174.900 0.052 0.000 1.369 81 G CA -0.669 44.454 45.100 0.039 0.000 0.821 81 G HN -0.706 7.660 8.290 0.127 0.000 0.536 82 S N -0.603 115.109 115.700 0.020 0.000 2.353 82 S HA -0.377 4.086 4.470 -0.012 0.000 0.222 82 S C 1.577 176.168 174.600 -0.016 0.000 1.035 82 S CA 3.168 61.366 58.200 -0.003 0.000 1.025 82 S CB 0.029 63.226 63.200 -0.004 0.000 0.902 82 S HN 0.277 8.597 8.310 0.017 0.000 0.440 83 E N -0.680 119.519 120.200 -0.001 0.000 2.033 83 E HA -0.331 3.991 4.350 -0.047 0.000 0.199 83 E C 2.078 178.658 176.600 -0.034 0.000 1.011 83 E CA 3.289 59.677 56.400 -0.019 0.000 0.815 83 E CB -0.562 29.133 29.700 -0.008 0.000 0.755 83 E HN 0.349 8.715 8.360 0.011 0.000 0.451 84 F N -0.535 119.363 119.950 -0.087 0.000 2.126 84 F HA -0.263 4.206 4.527 -0.097 0.000 0.299 84 F C 1.604 177.335 175.800 -0.114 0.000 1.096 84 F CA 2.682 60.621 58.000 -0.101 0.000 1.255 84 F CB 0.006 38.937 39.000 -0.115 0.000 0.997 84 F HN -0.177 8.228 8.300 0.175 0.000 0.479 85 R N -1.146 119.203 120.500 -0.252 0.000 2.081 85 R HA -0.393 3.661 4.340 -0.477 0.000 0.235 85 R C 2.247 178.312 176.300 -0.392 0.000 1.131 85 R CA 3.385 59.286 56.100 -0.333 0.000 0.960 85 R CB -0.462 29.754 30.300 -0.139 0.000 0.856 85 R HN -0.187 8.069 8.270 -0.023 0.000 0.436 86 R N -2.067 118.267 120.500 -0.276 0.000 2.115 86 R HA -0.082 4.102 4.340 -0.260 0.000 0.226 86 R C 2.489 178.630 176.300 -0.265 0.000 1.100 86 R CA 1.187 57.144 56.100 -0.238 0.000 0.980 86 R CB -0.929 29.287 30.300 -0.141 0.000 0.875 86 R HN -0.397 7.753 8.270 -0.200 0.000 0.445 87 E N 0.778 120.795 120.200 -0.304 0.000 2.153 87 E HA -0.215 4.012 4.350 -0.205 0.000 0.194 87 E C 2.300 178.681 176.600 -0.364 0.000 0.988 87 E CA 2.702 58.926 56.400 -0.293 0.000 0.811 87 E CB -0.580 28.965 29.700 -0.259 0.000 0.746 87 E HN -0.111 7.979 8.360 -0.313 0.082 0.466 88 M N -2.470 116.802 119.600 -0.546 0.000 2.132 88 M HA -0.290 3.967 4.480 -0.371 0.000 0.263 88 M C 2.476 178.550 176.300 -0.378 0.000 1.065 88 M CA 2.521 57.538 55.300 -0.473 0.000 1.122 88 M CB -0.544 31.703 32.600 -0.587 0.000 1.365 88 M HN -0.428 7.340 8.290 -0.692 0.107 0.411 89 Q N -0.445 119.081 119.800 -0.456 0.000 2.124 89 Q HA -0.359 3.573 4.340 -0.679 0.000 0.202 89 Q C 2.457 178.378 176.000 -0.131 0.000 0.977 89 Q CA 2.945 58.479 55.803 -0.448 0.000 0.850 89 Q CB -0.374 28.088 28.738 -0.461 0.000 0.901 89 Q HN -0.210 7.701 8.270 -0.477 0.073 0.429 90 R N -2.776 117.643 120.500 -0.135 0.000 2.200 90 R HA -0.258 4.061 4.340 -0.036 0.000 0.234 90 R C 1.034 177.302 176.300 -0.053 0.000 1.127 90 R CA 2.423 58.478 56.100 -0.074 0.000 0.989 90 R CB 0.067 30.312 30.300 -0.091 0.000 0.869 90 R HN -0.056 8.085 8.270 -0.195 0.011 0.459 91 N N -3.148 115.508 118.700 -0.073 0.000 2.387 91 N HA 0.227 4.946 4.740 -0.036 0.000 0.259 91 N C -0.524 174.962 175.510 -0.039 0.000 1.369 91 N CA -0.181 52.836 53.050 -0.055 0.000 0.867 91 N CB 1.241 39.685 38.487 -0.072 0.000 1.341 91 N HN -0.455 7.688 8.380 -0.121 0.165 0.495 92 S N 0.735 116.432 115.700 -0.004 0.000 2.496 92 S HA -0.084 4.383 4.470 -0.005 0.000 0.224 92 S C 1.032 175.646 174.600 0.023 0.000 0.996 92 S CA 2.851 61.074 58.200 0.037 0.000 0.927 92 S CB 0.005 63.322 63.200 0.194 0.000 0.774 92 S HN -0.742 7.579 8.310 0.020 0.000 0.524 93 V N 1.380 121.292 119.914 -0.004 0.000 2.392 93 V HA -0.331 3.738 4.120 -0.084 0.000 0.249 93 V C 1.471 177.533 176.094 -0.053 0.000 1.059 93 V CA 2.761 65.032 62.300 -0.048 0.000 1.051 93 V CB -1.673 30.127 31.823 -0.039 0.000 0.658 93 V HN -0.110 8.039 8.190 0.007 0.046 0.455 94 A N -0.721 122.081 122.820 -0.030 0.000 1.898 94 A HA -0.241 4.062 4.320 -0.028 0.000 0.216 94 A C 1.281 178.854 177.584 -0.018 0.000 1.181 94 A CA 2.772 54.793 52.037 -0.025 0.000 0.620 94 A CB -0.659 18.330 19.000 -0.019 0.000 0.819 94 A HN -0.633 7.490 8.150 -0.023 0.014 0.442 95 V N -2.296 117.619 119.914 0.001 0.000 2.261 95 V HA -0.455 3.694 4.120 0.049 0.000 0.246 95 V C 2.691 178.825 176.094 0.066 0.000 1.047 95 V CA 3.451 65.781 62.300 0.050 0.000 1.015 95 V CB -0.081 31.786 31.823 0.074 0.000 0.642 95 V HN -0.791 7.398 8.190 -0.002 0.000 0.446 96 R N -1.408 119.039 120.500 -0.088 0.000 2.117 96 R HA -0.396 3.361 4.340 -0.971 0.000 0.243 96 R C 2.447 178.551 176.300 -0.327 0.000 1.143 96 R CA 3.642 59.445 56.100 -0.494 0.000 0.968 96 R CB -0.574 29.407 30.300 -0.532 0.000 0.863 96 R HN 0.154 8.384 8.270 -0.068 0.000 0.444 97 N N -2.017 116.609 118.700 -0.123 0.000 2.585 97 N HA -0.232 4.485 4.740 -0.039 0.000 0.188 97 N C 0.301 175.844 175.510 0.055 0.000 1.102 97 N CA 2.315 55.346 53.050 -0.032 0.000 0.920 97 N CB 0.089 38.567 38.487 -0.016 0.000 0.963 97 N HN 0.030 8.153 8.380 -0.105 0.194 0.447 98 L N -3.420 117.858 121.223 0.092 0.000 2.616 98 L HA 0.033 4.491 4.340 0.198 0.000 0.229 98 L C 1.895 178.893 176.870 0.214 0.000 1.110 98 L CA 0.058 54.992 54.840 0.157 0.000 0.884 98 L CB 0.149 42.255 42.059 0.079 0.000 1.115 98 L HN -0.306 7.777 8.230 0.086 0.199 0.481 99 F N -0.971 118.855 119.950 -0.206 0.000 2.192 99 F HA -0.323 4.246 4.527 -0.159 -0.137 0.301 99 F C -0.050 175.443 175.800 -0.513 0.000 1.079 99 F CA 1.898 59.640 58.000 -0.430 0.000 1.303 99 F CB -0.040 38.458 39.000 -0.836 0.000 1.024 99 F HN -0.465 7.896 8.300 0.297 0.117 0.494 100 H N -7.129 112.129 119.070 0.313 0.000 2.562 100 H HA 0.122 4.780 4.556 0.170 0.000 0.249 100 H C -0.971 174.451 175.328 0.156 0.000 1.195 100 H CA -1.778 54.386 56.048 0.195 0.000 0.938 100 H CB -0.584 29.270 29.762 0.154 0.000 1.891 100 H HN -0.585 7.679 8.280 0.021 0.028 0.595 101 Y N 4.239 124.600 120.300 0.102 0.000 2.597 101 Y HA -0.284 4.296 4.550 0.051 0.000 0.336 101 Y C -0.933 174.991 175.900 0.040 0.000 1.216 101 Y CA 1.395 59.528 58.100 0.055 0.000 1.463 101 Y CB 0.941 39.419 38.460 0.031 0.000 1.303 101 Y HN -0.343 8.025 8.280 0.294 0.088 0.576 102 K N 4.820 124.682 120.400 -0.896 0.000 2.757 102 K HA 0.137 4.324 4.320 -0.515 -0.176 0.201 102 K C -0.839 175.147 176.600 -1.024 0.000 1.495 102 K CA -0.670 55.190 56.287 -0.711 0.000 1.090 102 K CB 1.564 33.882 32.500 -0.303 0.000 1.796 102 K HN -0.326 7.274 8.250 -1.084 0.000 0.523 103 G N 2.237 110.445 108.800 -0.987 0.000 2.651 103 G HA2 -0.359 3.089 3.960 -0.853 0.000 0.315 103 G HA3 -0.359 3.200 3.960 -0.668 0.000 0.315 103 G C -0.749 173.724 174.900 -0.713 0.000 1.258 103 G CA 0.990 45.586 45.100 -0.840 0.000 1.002 103 G HN 0.032 7.875 8.290 -0.744 0.000 0.551 104 H N 0.457 119.476 119.070 -0.085 0.000 2.747 104 H HA 0.322 4.847 4.556 -0.052 0.000 0.371 104 H C -2.319 172.993 175.328 -0.027 0.000 1.161 104 H CA -3.313 52.710 56.048 -0.041 0.000 1.167 104 H CB 1.720 31.479 29.762 -0.006 0.000 1.732 104 H HN 0.031 8.118 8.280 -0.322 0.000 0.544 105 P HA 0.058 4.603 4.420 0.033 -0.105 0.278 105 P C -1.562 175.772 177.300 0.057 0.000 1.258 105 P CA -0.822 62.310 63.100 0.053 0.000 0.811 105 P CB 0.931 32.651 31.700 0.035 0.000 1.063 106 D N -0.634 119.790 120.400 0.040 0.000 2.229 106 D HA 0.304 4.968 4.640 0.040 0.000 0.249 106 D C -0.035 176.279 176.300 0.024 0.000 1.027 106 D CA -3.270 50.750 54.000 0.035 0.000 0.923 106 D CB 1.621 42.439 40.800 0.031 0.000 1.174 106 D HN -0.125 8.127 8.370 0.032 0.137 0.443 107 P HA -0.085 4.342 4.420 0.012 0.000 0.220 107 P C -0.670 176.636 177.300 0.011 0.000 1.148 107 P CA 2.065 65.173 63.100 0.013 0.000 0.803 107 P CB 0.213 31.920 31.700 0.011 0.000 0.782 108 L N -7.667 113.564 121.223 0.012 0.000 2.588 108 L HA 0.277 4.621 4.340 0.008 0.000 0.194 108 L C 1.716 178.592 176.870 0.010 0.000 1.070 108 L CA 0.498 55.344 54.840 0.010 0.000 0.852 108 L CB 0.555 42.620 42.059 0.009 0.000 1.199 108 L HN -0.806 7.620 8.230 0.015 -0.187 0.486 109 K N -1.265 119.143 120.400 0.013 0.000 2.504 109 K HA -0.162 4.164 4.320 0.010 0.000 0.195 109 K C 0.991 177.599 176.600 0.013 0.000 1.036 109 K CA 0.959 57.254 56.287 0.013 0.000 0.984 109 K CB 0.078 32.588 32.500 0.017 0.000 0.788 109 K HN -0.026 8.576 8.250 0.015 -0.343 0.488 110 G N -1.059 107.750 108.800 0.014 0.000 2.611 110 G HA2 -0.518 3.559 3.960 0.014 0.000 0.301 110 G HA3 -0.518 3.447 3.960 0.009 0.000 0.301 110 G C 0.179 175.087 174.900 0.014 0.000 1.233 110 G CA 1.504 46.612 45.100 0.013 0.000 0.993 110 G HN -0.479 7.770 8.290 0.015 0.050 0.553 111 D N 3.510 123.913 120.400 0.006 0.000 2.348 111 D HA -0.175 4.462 4.640 -0.005 0.000 0.216 111 D C 0.611 176.916 176.300 0.008 0.000 0.970 111 D CA 1.604 55.603 54.000 -0.000 0.000 0.889 111 D CB -0.810 39.984 40.800 -0.010 0.000 0.912 111 D HN 0.054 8.427 8.370 0.004 0.000 0.524 112 A N 0.028 122.856 122.820 0.013 0.000 1.940 112 A HA -0.280 4.047 4.320 0.011 0.000 0.219 112 A C 1.946 179.547 177.584 0.029 0.000 1.176 112 A CA 3.131 55.177 52.037 0.015 0.000 0.631 112 A CB -0.703 18.304 19.000 0.011 0.000 0.814 112 A HN 0.012 8.120 8.150 0.011 0.048 0.446 113 L N -2.907 118.339 121.223 0.038 0.000 2.017 113 L HA -0.377 3.991 4.340 0.047 0.000 0.208 113 L C 1.625 178.553 176.870 0.097 0.000 1.073 113 L CA 3.420 58.295 54.840 0.058 0.000 0.745 113 L CB -0.268 41.827 42.059 0.061 0.000 0.894 113 L HN 0.195 8.432 8.230 0.033 0.013 0.432 114 N N -2.340 116.423 118.700 0.105 0.000 2.216 114 N HA -0.313 4.651 4.740 0.373 0.000 0.183 114 N C 2.014 177.613 175.510 0.149 0.000 1.017 114 N CA 2.646 55.803 53.050 0.179 0.000 0.861 114 N CB -0.686 37.778 38.487 -0.039 0.000 0.986 114 N HN -0.538 7.878 8.380 0.060 0.000 0.428 115 K N 1.147 121.583 120.400 0.061 0.000 2.057 115 K HA -0.320 4.026 4.320 0.044 0.000 0.207 115 K C 1.435 178.064 176.600 0.049 0.000 1.049 115 K CA 3.310 59.622 56.287 0.043 0.000 0.931 115 K CB -0.001 32.507 32.500 0.013 0.000 0.714 115 K HN 0.245 8.516 8.250 0.035 0.000 0.440 116 A N -1.623 121.225 122.820 0.047 0.000 1.940 116 A HA -0.222 4.106 4.320 0.014 0.000 0.219 116 A C 1.659 179.270 177.584 0.046 0.000 1.176 116 A CA 3.108 55.164 52.037 0.033 0.000 0.631 116 A CB -0.791 18.225 19.000 0.027 0.000 0.814 116 A HN 0.228 8.301 8.150 0.048 0.106 0.446 117 V N -0.894 119.073 119.914 0.088 0.000 2.261 117 V HA -0.483 3.663 4.120 0.044 0.000 0.246 117 V C 1.963 178.114 176.094 0.095 0.000 1.047 117 V CA 3.830 66.183 62.300 0.088 0.000 1.015 117 V CB -0.834 31.059 31.823 0.117 0.000 0.642 117 V HN -0.671 7.483 8.190 0.124 0.111 0.446 118 R N -1.195 119.382 120.500 0.129 0.000 2.115 118 R HA -0.103 4.575 4.340 0.153 -0.247 0.230 118 R C 2.313 178.636 176.300 0.039 0.000 1.111 118 R CA 2.360 58.530 56.100 0.116 0.000 0.976 118 R CB -0.768 29.609 30.300 0.128 0.000 0.870 118 R HN -0.392 7.898 8.270 0.158 0.075 0.445 119 E N -1.176 119.016 120.200 -0.013 0.000 2.042 119 E HA -0.037 4.178 4.350 -0.225 0.000 0.189 119 E C 2.377 178.944 176.600 -0.056 0.000 0.974 119 E CA 2.316 58.654 56.400 -0.103 0.000 0.806 119 E CB -0.076 29.558 29.700 -0.110 0.000 0.769 119 E HN -0.292 8.053 8.360 0.007 0.019 0.451 120 T N 3.068 117.612 114.554 -0.016 0.000 2.849 120 T HA -0.278 4.276 4.350 -0.013 -0.212 0.270 120 T C 1.699 176.409 174.700 0.016 0.000 1.066 120 T CA 4.064 66.163 62.100 -0.002 0.000 1.130 120 T CB -0.626 68.246 68.868 0.007 0.000 0.864 120 T HN -0.636 7.600 8.240 -0.007 0.000 0.481 121 A N 1.981 124.815 122.820 0.024 0.000 1.972 121 A HA -0.309 4.070 4.320 0.098 0.000 0.219 121 A C 1.370 178.933 177.584 -0.035 0.000 1.169 121 A CA 2.821 54.895 52.037 0.061 0.000 0.635 121 A CB -1.051 18.050 19.000 0.168 0.000 0.810 121 A HN -0.386 7.749 8.150 0.029 0.032 0.446 122 H N -1.587 117.203 119.070 -0.466 0.000 2.293 122 H HA -0.392 3.733 4.556 -0.719 0.000 0.300 122 H C 2.698 177.955 175.328 -0.118 0.000 1.082 122 H CA 4.545 60.281 56.048 -0.519 0.000 1.308 122 H CB 0.033 29.456 29.762 -0.565 0.000 1.375 122 H HN 0.012 8.120 8.280 -0.092 0.116 0.495 123 E N -0.863 119.366 120.200 0.048 0.000 2.118 123 E HA -0.359 4.025 4.350 0.055 0.000 0.195 123 E C 2.398 179.043 176.600 0.075 0.000 0.992 123 E CA 2.786 59.217 56.400 0.052 0.000 0.804 123 E CB -0.291 29.425 29.700 0.027 0.000 0.741 123 E HN -0.274 8.102 8.360 0.026 0.000 0.458 124 T N 2.309 116.912 114.554 0.082 0.000 2.674 124 T HA -0.381 4.019 4.350 0.082 0.000 0.265 124 T C 1.685 176.461 174.700 0.126 0.000 1.039 124 T CA 4.776 66.934 62.100 0.096 0.000 1.150 124 T CB -0.016 68.909 68.868 0.094 0.000 0.864 124 T HN -0.399 7.770 8.240 0.068 0.111 0.427 125 I N 1.052 121.741 120.570 0.198 0.000 2.361 125 I HA -0.378 3.963 4.170 0.284 0.000 0.251 125 I C 1.566 177.834 176.117 0.252 0.000 1.133 125 I CA 1.423 62.893 61.300 0.284 0.000 1.413 125 I CB -1.782 36.452 38.000 0.389 0.000 1.073 125 I HN -0.019 8.320 8.210 0.215 0.000 0.424 126 S N -1.299 114.507 115.700 0.177 0.000 2.440 126 S HA -0.445 4.116 4.470 0.153 0.000 0.238 126 S C 0.875 175.542 174.600 0.112 0.000 1.010 126 S CA 2.964 61.246 58.200 0.137 0.000 0.972 126 S CB -0.304 62.956 63.200 0.100 0.000 0.774 126 S HN 0.104 8.434 8.310 0.158 0.075 0.501 127 A N 0.341 123.217 122.820 0.093 0.000 1.942 127 A HA -0.079 4.275 4.320 0.055 0.000 0.209 127 A C 2.349 179.929 177.584 -0.006 0.000 1.214 127 A CA 2.007 54.077 52.037 0.055 0.000 0.686 127 A CB -0.028 19.009 19.000 0.062 0.000 0.871 127 A HN -0.378 7.661 8.150 0.102 0.173 0.460 128 I N -1.409 119.130 120.570 -0.053 0.000 2.208 128 I HA -0.433 3.550 4.170 -0.311 0.000 0.245 128 I C 0.567 176.379 176.117 -0.508 0.000 1.097 128 I CA 3.726 64.835 61.300 -0.317 0.000 1.363 128 I CB 0.453 38.221 38.000 -0.387 0.000 1.051 128 I HN -0.070 8.154 8.210 0.023 0.000 0.413 129 F N -5.685 114.262 119.950 -0.005 0.000 2.908 129 F HA 0.162 4.680 4.527 -0.016 0.000 0.328 129 F C -0.121 175.685 175.800 0.009 0.000 1.211 129 F CA -1.300 56.697 58.000 -0.005 0.000 1.291 129 F CB -0.437 38.560 39.000 -0.005 0.000 0.962 129 F HN -0.497 7.918 8.300 0.198 0.005 0.505 130 S N 1.752 117.514 115.700 0.104 0.000 2.559 130 S HA -0.187 4.402 4.470 0.087 -0.067 0.282 130 S C -0.551 174.090 174.600 0.068 0.000 1.336 130 S CA 0.650 58.895 58.200 0.075 0.000 1.037 130 S CB 1.179 64.403 63.200 0.041 0.000 0.853 130 S HN -0.518 7.635 8.310 0.031 0.175 0.523 131 E N 3.244 123.479 120.200 0.058 0.000 2.222 131 E HA 0.182 4.558 4.350 0.044 0.000 0.267 131 E C -0.627 175.993 176.600 0.033 0.000 0.884 131 E CA -1.888 54.539 56.400 0.046 0.000 0.764 131 E CB 2.897 32.626 29.700 0.048 0.000 1.169 131 E HN 0.275 8.669 8.360 0.056 0.000 0.413 132 E N 4.257 124.473 120.200 0.026 0.000 2.614 132 E HA -0.251 4.110 4.350 0.019 0.000 0.245 132 E C -0.114 176.499 176.600 0.021 0.000 1.039 132 E CA 1.027 57.439 56.400 0.020 0.000 0.948 132 E CB 0.029 29.738 29.700 0.016 0.000 0.937 132 E HN 0.382 8.757 8.360 0.025 0.000 0.498 133 N N 1.396 120.109 118.700 0.021 0.000 2.710 133 N HA -0.320 4.432 4.740 0.021 0.000 0.249 133 N C -0.295 175.228 175.510 0.022 0.000 1.059 133 N CA 0.832 53.894 53.050 0.020 0.000 0.720 133 N CB -0.766 37.731 38.487 0.016 0.000 0.983 133 N HN 0.351 8.744 8.380 0.021 0.000 0.544 134 G N -4.040 104.776 108.800 0.026 0.000 2.848 134 G HA2 -0.112 3.863 3.960 0.026 0.000 0.208 134 G HA3 -0.112 3.868 3.960 0.034 0.000 0.208 134 G C -0.816 174.100 174.900 0.027 0.000 1.152 134 G CA 0.288 45.405 45.100 0.028 0.000 0.789 134 G HN -0.143 8.084 8.290 0.029 0.081 0.531 135 S N -2.244 113.471 115.700 0.025 0.000 2.726 135 S HA 0.298 4.782 4.470 0.022 0.000 0.308 135 S C -0.470 174.141 174.600 0.019 0.000 1.115 135 S CA -1.659 56.555 58.200 0.023 0.000 0.965 135 S CB 1.940 65.155 63.200 0.025 0.000 1.145 135 S HN -0.641 7.621 8.310 0.025 0.063 0.532 136 G N 1.377 110.187 108.800 0.016 0.000 2.882 136 G HA2 -0.170 3.798 3.960 0.013 0.000 0.198 136 G HA3 -0.170 3.799 3.960 0.014 0.000 0.198 136 G C -1.760 173.147 174.900 0.013 0.000 1.977 136 G CA 0.122 45.230 45.100 0.014 0.000 1.541 136 G HN 0.485 8.785 8.290 0.017 0.000 0.567 137 P HA 0.144 4.570 4.420 0.010 0.000 0.236 137 P C -0.371 176.936 177.300 0.012 0.000 1.177 137 P CA -0.191 62.916 63.100 0.011 0.000 0.773 137 P CB 0.192 31.898 31.700 0.011 0.000 0.878 138 S N 0.897 116.606 115.700 0.014 0.000 2.558 138 S HA -0.087 4.392 4.470 0.015 0.000 0.288 138 S C -0.365 174.243 174.600 0.013 0.000 1.318 138 S CA 0.646 58.855 58.200 0.015 0.000 1.056 138 S CB 0.586 63.798 63.200 0.019 0.000 0.853 138 S HN -0.360 7.909 8.310 0.015 0.050 0.505 139 S N 5.022 120.729 115.700 0.012 0.000 2.605 139 S HA 0.218 4.693 4.470 0.010 0.000 0.308 139 S C -0.253 174.353 174.600 0.011 0.000 1.113 139 S CA -0.733 57.474 58.200 0.010 0.000 1.049 139 S CB 1.303 64.508 63.200 0.009 0.000 1.001 139 S HN 0.211 8.529 8.310 0.013 0.000 0.480 140 G N 0.000 108.806 108.800 0.010 0.000 5.446 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 140 G CA 0.000 45.106 45.100 0.010 0.000 0.502 140 G HN 0.000 8.295 8.290 0.009 0.000 0.925